ABINIT Discussion Forums

Hi all, I am trying to relax some superlattices, and find the ground state(or low-energy) structures. To take some distortions into account I would need larger supercell than others. I know that we cannot directly compare the total energies of two structures with different sizes due to the problem o...

Hi Igor, As far as I know QE cannot do this using PAW potentials. But it seems that there is no requirement on PAW potential when applying DFT+U in QE. Am I right? Yuanjun Hi! i think that it is still not possible to do that (or, developers, am I wrong?). But you have it in QE package for certain ps...

Hi all,
Is it possible to do phonon dispersion calculations with DFPT in the regime of DFT+U in the current version of ABINIT?

Thanks,
Yuanjun

Dear Marc, Is it possible to do phonon dispersion calculations with DFPT in the regime of DFT+U in the current version of ABINIT? Thanks, Yuanjun Dear Luis, This message is not really explicit... but this means that you are trying to use GGA which is not yet ready for DFPT+PAW. Try LDA. GGA to be re...

Dear all, I'm relatively new to abinit. I find that abinit is quite convenient when computing the phonon structure by means of DDB. But I want to calculate some materials which need DFT+U. Is DDB method still working in this case? In other words, is the PAW potential I need the only issue here? Than...